3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one

C9H16BrNO2 — CID 104766118

IUPAC3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
SMILESCC(C)OCCN1CCC(Br)C1=O
InChIInChI=1S/C9H16BrNO2/c1-7(2)13-6-5-11-4-3-8(10)9(11)12/h7-8H,3-6H2,1-2H3
InChIKeyIOZBMUFDBVAZNG-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.41
Rot. Bonds4

About 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one

3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one (PubChem CID 104766118) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
PubChem CID104766118
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
SMILESCC(C)OCCN1CCC(Br)C1=O
InChIInChI=1S/C9H16BrNO2/c1-7(2)13-6-5-11-4-3-8(10)9(11)12/h7-8H,3-6H2,1-2H3
InChIKeyIOZBMUFDBVAZNG-UHFFFAOYSA-N
XLogP1.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
CID 115326986
3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
CID 64584028
3-[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl]-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
CID 166881501
(3R)-3-bromo-1-ethylpyrrolidin-2-one
CID 86332494
3-methyl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64880984
methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate
CID 124508781
1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
CID 58735421
4-bromo-1-(2-propan-2-yloxyethyl)piperidine
CID 80679344
N-[2-(3-bromo-2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 63789994
3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one
CID 66108240
3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
CID 115522365
3-(ethylamino)-1-(4-propan-2-yloxybutyl)piperidin-2-one
CID 106008612

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one (CID 104766118) is 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one is CC(C)OCCN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one?
The InChIKey is IOZBMUFDBVAZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-7(2)13-6-5-11-4-3-8(10)9(11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one?
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one has a molecular weight of 250.14 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 104766118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).